(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol

C18H28ClNO — CID 143575996

IUPAC(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol
SMILESC=CCCCC[C@H](O)C12NC(=C)C(CCCl)[C@]1(C)CC2=C
InChIInChI=1S/C18H28ClNO/c1-5-6-7-8-9-16(21)18-13(2)12-17(18,4)15(10-11-19)14(3)20-18/h5,15-16,20-21H,1-3,6-12H2,4H3/t15?,16-,17-,18?/m0/s1
InChIKeyOFFVFMWKZCMRRS-SAGYGOJTSA-N
MW309.88 g/mol
LogP4.16
Rot. Bonds8

About (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol

(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol (PubChem CID 143575996) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol
PubChem CID143575996
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol
SMILESC=CCCCC[C@H](O)C12NC(=C)C(CCCl)[C@]1(C)CC2=C
InChIInChI=1S/C18H28ClNO/c1-5-6-7-8-9-16(21)18-13(2)12-17(18,4)15(10-11-19)14(3)20-18/h5,15-16,20-21H,1-3,6-12H2,4H3/t15?,16-,17-,18?/m0/s1
InChIKeyOFFVFMWKZCMRRS-SAGYGOJTSA-N
XLogP4.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 145491187
(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59991433
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CID 107008628
(1R)-1-[(1R)-1-methyl-2-methylidenecyclopropyl]heptan-1-ol
CID 11041373
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trichloro(oct-7-en-2-yl)silane
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CID 68751280

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol?
The IUPAC name of (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol (CID 143575996) is (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol.
What is the SMILES notation for (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol?
The canonical SMILES for (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol is C=CCCCC[C@H](O)C12NC(=C)C(CCCl)[C@]1(C)CC2=C.
What is the InChIKey of (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol?
The InChIKey is OFFVFMWKZCMRRS-SAGYGOJTSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-5-6-7-8-9-16(21)18-13(2)12-17(18,4)15(10-11-19)14(3)20-18/h5,15-16,20-21H,1-3,6-12H2,4H3/t15?,16-,17-,18?/m0/s1.
What are the key properties of (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol?
(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol has a molecular weight of 309.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol is sourced from PubChem (CID 143575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).